Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

Polarizable Force Field ◽

Field Development ◽

Force Field Development ◽

Theoretical Study of Alkylsulfonic Acids: Force-Field Development and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07736 ◽

2018 ◽

Vol 122 (42) ◽

pp. 9747-9756

Author(s):

Jiannan Liu ◽

Nilesh R. Dhumal ◽

Hyung J. Kim

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Theoretical Study ◽

Field Development ◽

Force Field Development ◽

Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04688j ◽

2017 ◽

Vol 19 (45) ◽

pp. 30590-30602 ◽

Cited By ~ 11

Author(s):

Marina Macchiagodena ◽

Gianluca Del Frate ◽

Giuseppe Brancato ◽

Balasubramanian Chandramouli ◽

Giordano Mancini ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Computational Study ◽

Molecular Rotor ◽

Computational Investigation ◽

Field Development ◽

Force Field Development ◽

A computational investigation of DPAP fluorescent molecular rotor in various chemical environments is presented.

Physisorption Structure of Water on the GaN Polar Surface: Force Field Development and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp202606s ◽

2011 ◽

Vol 115 (23) ◽

pp. 11684-11693 ◽

Cited By ~ 8

Author(s):

Osbert Zheng Tan ◽

Michael C. H. Wu ◽

Viorel Chihaia ◽

Jer-Lai Kuo

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Surface Force ◽

Polar Surface ◽

Field Development ◽

Structure Of Water ◽

Force Field Development ◽

ReaxFF reactive force field development and application for molecular dynamics simulations of heptafluoroisobutyronitrile thermal decomposition

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137554 ◽

2020 ◽

Vol 751 ◽

pp. 137554

Author(s):

Yue Liu ◽

Jiayi Hu ◽

Hua Hou ◽

Baoshan Wang

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Force Field ◽

Reactive Force ◽

Reactive Force Field ◽

Field Development ◽

Force Field Development ◽

Reaxff Reactive Force Field ◽

Force-Field Development and Molecular Dynamics Simulations of Ferrocene–Peptide Conjugates as a Scaffold for Hydrogenase Mimics

Chemistry - A European Journal ◽

10.1002/chem.200700358 ◽

2007 ◽

Vol 13 (29) ◽

pp. 8139-8152 ◽

Cited By ~ 21

Author(s):

Xavier de Hatten ◽

Zoe Cournia ◽

Ivan Huc ◽

Jeremy C. Smith ◽

Nils Metzler-Nolte

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Peptide Conjugates ◽

Field Development ◽

Force Field Development ◽

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

The Journal of Physical Chemistry A ◽

10.1021/jp100136c ◽

2010 ◽

Vol 114 (17) ◽

pp. 5485-5492 ◽

Cited By ~ 100

Author(s):

Michael R. Weismiller ◽

Adri C. T. van Duin ◽

Jongguen Lee ◽

Richard A. Yetter

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Ammonia Borane ◽

Reactive Force ◽

Reactive Force Field ◽

Field Development ◽

Force Field Development ◽

Reaxff Reactive Force Field ◽

Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

10.1063/1.4938814 ◽

2015 ◽

Author(s):

Nazanin Davari ◽

Shokouh Haghdani ◽

Per-Olof Åstrand

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Local Field ◽

Frequency Dependent ◽

Polarizable Force Field ◽

Dielectric Liquids ◽

Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks

Journal of Computational Chemistry ◽

10.1002/jcc.25339 ◽

2018 ◽

Vol 39 (21) ◽

pp. 1682-1689 ◽

Cited By ~ 34

Author(s):

Jing Huang ◽

Justin A. Lemkul ◽

Peter K. Eastman ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Polarizable Force Field ◽

The performance of non-polarizable and polarizable force-field parameter sets for ethylene glycol in molecular dynamics simulations of the pure liquid and its aqueous mixtures

Molecular Physics ◽

10.1080/00268970701444631 ◽

2007 ◽

Vol 105 (13-14) ◽

pp. 1861-1881 ◽

Cited By ~ 44

Author(s):

D. P. Geerke ◽

W. F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Force Field ◽

Field Parameter ◽

Pure Liquid ◽

Aqueous Mixtures ◽

Polarizable Force Field ◽

Force Field Parameter ◽

Solvent Reorganization Energies in A-DNA, B-DNA, and Rhodamine 6G−DNA Complexes from Molecular Dynamics Simulations with a Polarizable Force Field

The Journal of Physical Chemistry B ◽

10.1021/jp809774q ◽

2009 ◽

Vol 113 (13) ◽

pp. 4425-4434 ◽

Cited By ~ 17

Author(s):

Egor Vladimirov ◽

Anela Ivanova ◽

Notker Rösch

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Rhodamine 6G ◽

Dna Complexes ◽

Polarizable Force Field ◽

Reorganization Energies ◽